5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen

C53H61N9O8S2 — CID 161054410

IUPAC5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen
SMILESC.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4C(=O)c5ccccc5C4CCO)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(OCCN(C)C)ccc5C4=O)c3n2)cc1.[H][H].[H][H]
InChIInChI=1S/C27H29N5O4S.C25H24N4O4S.CH4.2H2/c1-17(2)37(34,35)21-8-5-18(6-9-21)23-14-28-26-25(30-23)24(15-29-26)32-16-19-13-20(36-12-11-31(3)4)7-10-22(19)27(32)33;1-15(2)34(32,33)17-9-7-16(8-10-17)20-13-26-24-23(28-20)22(14-27-24)29-21(11-12-30)18-5-3-4-6-19(18)25(29)31;;;/h5-10,13-15,17H,11-12,16H2,1-4H3,(H,28,29);3-10,13-15,21,30H,11-12H2,1-2H3,(H,26,27);1H4;2*1H
InChIKeyUCOAAWAWAQXXAY-UHFFFAOYSA-N
MW1016.26 g/mol
LogP8.93
Rot. Bonds14

About 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen

5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen (PubChem CID 161054410) has the molecular formula C53H61N9O8S2 and a molecular weight of 1016.26 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen
PubChem CID161054410
Molecular FormulaC53H61N9O8S2
Molecular Weight1016.26 g/mol
Exact Mass1015.41
IUPAC Name5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen
SMILESC.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4C(=O)c5ccccc5C4CCO)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(OCCN(C)C)ccc5C4=O)c3n2)cc1.[H][H].[H][H]
InChIInChI=1S/C27H29N5O4S.C25H24N4O4S.CH4.2H2/c1-17(2)37(34,35)21-8-5-18(6-9-21)23-14-28-26-25(30-23)24(15-29-26)32-16-19-13-20(36-12-11-31(3)4)7-10-22(19)27(32)33;1-15(2)34(32,33)17-9-7-16(8-10-17)20-13-26-24-23(28-20)22(14-27-24)29-21(11-12-30)18-5-3-4-6-19(18)25(29)31;;;/h5-10,13-15,17H,11-12,16H2,1-4H3,(H,28,29);3-10,13-15,21,30H,11-12H2,1-2H3,(H,26,27);1H4;2*1H
InChIKeyUCOAAWAWAQXXAY-UHFFFAOYSA-N
XLogP8.93
TPSA224.74 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.26
LogP ≤ 58.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen with MolForge

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Related Compounds

2-[4-(dimethylamino)phenyl]-7-(2-ethylanilino)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-(hydroxymethyl)anilino]-2-phenyl-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 173145609
US10994015, Example 277
CID 156905998
US10994015, Example 281
CID 156906002
2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one
CID 25159364
2-methyl-6-piperidin-4-yl-3-[4-(2-propan-2-ylsulfinylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,7-dihydropyrrolo[3,4-f][1,3]benzoxazol-5-one
CID 68360083
6-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
CID 71143532
5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
CID 71143649
4-[2-(dimethylamino)ethoxy]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
CID 71217021
7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;N,N-dimethyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-3-carbonitrile
CID 157419304
7-(1-benzofuran-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;7-(1H-inden-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;7-(2-methoxy-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;7-(2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;7-(2-methoxypyrimidin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 157493676
5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;6-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen
CID 157547822
N-(3,4-dihydro-2H-chromen-4-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(3-fluoro-2-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(5-fluoro-2-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 157898253

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen?
The IUPAC name of 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen (CID 161054410) is 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen.
What is the SMILES notation for 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen?
The canonical SMILES for 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen is C.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4C(=O)c5ccccc5C4CCO)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(OCCN(C)C)ccc5C4=O)c3n2)cc1.[H][H].[H][H].
What is the InChIKey of 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen?
The InChIKey is UCOAAWAWAQXXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S.C25H24N4O4S.CH4.2H2/c1-17(2)37(34,35)21-8-5-18(6-9-21)23-14-28-26-25(30-23)24(15-29-26)32-16-19-13-20(36-12-11-31(3)4)7-10-22(19)27(32)33;1-15(2)34(32,33)17-9-7-16(8-10-17)20-13-26-24-23(28-20)22(14-27-24)29-21(11-12-30)18-5-3-4-6-19(18)25(29)31;;;/h5-10,13-15,17H,11-12,16H2,1-4H3,(H,28,29);3-10,13-15,21,30H,11-12H2,1-2H3,(H,26,27);1H4;2*1H.
What are the key properties of 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen?
5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen has a molecular weight of 1016.26 g/mol, XLogP of 8.93, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen is sourced from PubChem (CID 161054410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).